A hitchhiker's guide to poset ranking

When ranking objects (like chemicals, geographical sites, river sections, etc.) by multicriteria analysis, it is in most cases controversial and difficult to find a common scale among the criteria of concern. Therefore, ideally, one should not resort to such artificial additional constraints. The theory of partially ordered sets (or posets for short) provides a solid formal framework for the ranking of objects without assigning a common scale and/or weights to the criteria, and therefore constitutes a valuable alternative to traditional approaches. In this paper, we aim to give a comprehensive literature review on the topic. First we formalize the problem of ranking objects according to some predefined criteria. In this theoretical framework, we focus on several algorithms and illustrate them on a toy example. To conclude, a more realistic real-world application shows the power of some of the algorithms considered in this paper.     

A hitchhiker's guide to G-quadruplex ligands

Over the past decade, nucleic acid chemists have seen the spectacular emergence of molecules designed to interact efficiently and selectively with a peculiar DNA structure named G-quadruplex. Initially derived from classical DNA intercalators, these G-quadruplex ligands progressively became the focal point of new excitement since they appear to inhibit selectively the growth of cancer cells thereby opening interesting perspectives towards the development of novel anti-cancer drugs. The present article aims to help researchers enter this exciting research field, and to highlight recent advances in the design of G-quadruplex ligands.     

A practical guide to nano-LC troubleshooting

Capillary LC is one of the most powerful analytical tools available for separation scientists. Its unique analytical properties are associated with numerous technical issues that may cause operation of such systems to be somehow troublesome. Because of that, a good experience in capillary LC troubleshooting is required to keep the system in shape and, in effect, to obtain reliable results. In this paper, we summarize the most important issues of the capillary systems, including void and dead volumes, leakages, sample injection, and a multidimensional LC approach. The aim of this paper was to provide practical advise on system diagnosis, and to present solutions to problems discussed. Also, several exemplary nano-LC separations are included to demonstrate some typical problems encountered in our daily work.     

A practical guide to modelling enzyme-catalysed reactions

Molecular modelling and simulation methods are increasingly at the forefront of elucidating mechanisms of enzyme-catalysed reactions, and shedding light on the determinants of specificity and efficiency of catalysis. These methods have the potential to assist in drug discovery and the design of novel protein catalysts. This Tutorial Review highlights some of the most widely used modelling methods and some successful applications. Modelling protocols commonly applied in studying enzyme-catalysed reactions are outlined here, and some practical implications are considered, with cytochrome P450 enzymes used as a specific example.     

Access to the new instrumentation

The range and sophistication of analytical instrumentation available continues to grow at a remarkable rate. In this opinion article Peter Wangersky discusses the difficulties involved in gaining access to this instrumentation. While the situation he describes exists in Canada, the problem is common to most countries. The solution which has been proposed in Canada will, therefore, be of interest to the international analytical chemistry community.     

A practical guide to the staggered herringbone mixer

An analytical model of mixing in the staggered herringbone mixer (SHM) was derived to estimate mixing parameters and provide practical expressions to guide mixer design and operation for a wide range of possible solutes and flow conditions. Mixing in microfluidic systems has historically been characterized by the mixing of a specific solute system or by the redistribution of flow streams; this approach does not give any insight into the ideal operational parameters of the mixer with an arbitrary real system. For Stokes-flow mixers, mixing can be computed from a relationship between solute diffusivity, flow rate, and mixer length. Confocal microscopy and computational fluid dynamics (CFD) modeling were used to directly determine the extent of mixing for several solutes in the staggered herringbone mixer over a range of Reynolds numbers (Re) and Péclet numbers (Pe); the results were used to develop and evaluate an analytical model of its behavior. Mixing was found to be a function of only Pe and downstream position in the mixer. Required mixer length was proportional to log(Pe); this analytical model matched well with the confocal data and CFD model for Pe<5 x 10(4), at which point the experiments reached the limit of resolution. For particular solutes, required length and mixing time depend upon Re and diffusivity. This analytical model is applicable to other solute systems, and possibly to other embodiments of the mixer, to enable optimal design, operation, and estimation of performance.     

Miniaturized instrumentation for field applications: general considerations for environmental sensor networks

Various aspects of chemical instrument miniaturizing are explored. The limitations imposed by scaling laws are discussed, and the influences of system dynamics on chemical and physical behaviour of molecules in microsystems are presented. The complexity of chemical systems, as defined by intra- and intermolecular forces, influencing minimum device dimensions is illustrated for solution and gas-phase species. The basic concepts for environmental sensor networks are presented for a hypothetical system.     

A guide to IFCC recommendations on reference values.

Six recommendations on the theory, production, and use of reference values have been prepared by the IFCC's Expert Panel on Theory of Reference Values. This review serves as a guide to the documents and presents the main topics.     

Comparative molecular field analysis of CCK-A antagonists using field-fit as an alignment technique. A convenient guide to design new CCK-A ligands

Summary Comparative molecular field analysis (CoMFA) has been used as a three-dimensional quantitative structure-activity relationship (QSAR) method to correlate the affinities of several antagonists towards CCK-A receptors with their steric and electrostatic fields. In this publication, we describe, for the first time, a field-fit operation as an alignment technique. These results could serve as a guide for the design of new non-peptide antagonists.     

High-frequency instrumentation

The present work was undertaken to overcome the disadvantage of the limited concentration range of high-frequency measurements. Instruments which respond to either effective capacitance or effective conductance changes were used. A cell was designed to minimize the dielectric constant contribution of the solution, and respond only to conductance. Studies on the significance of the physical dimensions of high-frequency titration cells were carried out. Progressively varying the electrode separation distance or the diameter of the titration vessel shifted the useful concentration regions of the response curves. Increasing the length of the metal electrodes or decreasing the cell wall thickness magnified the response of the effective concentration regions. An equation was derived relating the specific conductance of the sample solution to the physical dimensions of the high-frequency cell necessary for maximum sensitivity. Constant-temperature systems were devised to permit both aqueous and non-aqueous liquids to be used as circulating media.